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PUBCHEM-ZINC02799582

 MMsINC code: MMs02929922
Type: Neutral
Formula: C17H15ClN4O2
SMILES:   Clc1cc(OCn2nc(cc2)C(=O)Nc2nccc(c2)C)ccc1
InChI:   InChI=1/C17H15ClN4O2/c1-12-5-7-19-16(9-12)20-17(23)15-6-8-22(21-15)11-24-14-4-2-3-13(18)10-14/h2-10H,11H2,1H3,(H,19,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.786 g/mol  logS: -3.64939  SlogP: 3.79512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00329177  Sterimol/B1: 2.52445  Sterimol/B2: 2.52833  Sterimol/B3: 3.51428
  Sterimol/B4: 7.45739  Sterimol/L: 19.1826 
 
 Surface and Volume Properties
  Accessible surface: 609.532  Positive charged surface: 339.834  Negative charged surface: 269.698  Volume: 310.375
  Hydrophobic surface: 496.224  Hydrophilic surface: 113.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.